(2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-3-hydroxybutanoic acid

C25H27NO5 — CID 175799050

IUPAC(2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-3-hydroxybutanoic acid
SMILESCOc1ccc(C(N[C@@H](C(=O)O)[C@H](C)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H27NO5/c1-17(27)23(24(28)29)26-25(18-7-5-4-6-8-18,19-9-13-21(30-2)14-10-19)20-11-15-22(31-3)16-12-20/h4-17,23,26-27H,1-3H3,(H,28,29)/t17-,23+/m0/s1
InChIKeyHFYIUHUEPGWSLV-GAJHUEQPSA-N
MW421.49 g/mol
LogP3.42
Rot. Bonds9

About (2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-3-hydroxybutanoic acid

(2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-3-hydroxybutanoic acid (PubChem CID 175799050) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is (2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-3-hydroxybutanoic acid
PubChem CID175799050
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name(2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-3-hydroxybutanoic acid
SMILESCOc1ccc(C(N[C@@H](C(=O)O)[C@H](C)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H27NO5/c1-17(27)23(24(28)29)26-25(18-7-5-4-6-8-18,19-9-13-21(30-2)14-10-19)20-11-15-22(31-3)16-12-20/h4-17,23,26-27H,1-3H3,(H,28,29)/t17-,23+/m0/s1
InChIKeyHFYIUHUEPGWSLV-GAJHUEQPSA-N
XLogP3.42
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-3-hydroxy-2-(tritylamino)butanoate
CID 59698250
(2R)-3-methyl-2-(tritylamino)butanoic acid
CID 40522874
1,3-bis[[(4-methoxyphenyl)-diphenylmethyl]amino]propan-2-ol
CID 10579918
3-hydroxy-2-[2-(4-methoxyphenoxy)propanoylamino]butanoic acid
CID 43353625
(2S,3R)-3-hydroxy-2-[2-(4-methoxyphenoxy)propanoylamino]butanoic acid
CID 104964890
3-hydroxy-2-[(4-methoxyphenyl)carbamoylamino]butanoic acid
CID 16772859
4-[[(4-methoxyphenyl)-diphenylmethyl]amino]benzoic acid
CID 13008997
diethylazanium;(2S,3R)-3-hydroxy-2-(tritylamino)butanoate
CID 71741751
(2S,3R)-3-hydroxy-2-[1-(4-methoxyphenyl)ethylcarbamoylamino]butanoic acid
CID 104966379
1-hydroxy-1-(4-methoxyphenyl)-1-phenylpropan-2-one
CID 141100176
1-(4-methoxyphenyl)-1,2,2-triphenylethane-1,2-diol
CID 70611668
2-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoate;triethylazanium
CID 131726683

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-3-hydroxybutanoic acid (CID 175799050) is (2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-3-hydroxybutanoic acid is COc1ccc(C(N[C@@H](C(=O)O)[C@H](C)O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-3-hydroxybutanoic acid?
The InChIKey is HFYIUHUEPGWSLV-GAJHUEQPSA-N. The full InChI is InChI=1S/C25H27NO5/c1-17(27)23(24(28)29)26-25(18-7-5-4-6-8-18,19-9-13-21(30-2)14-10-19)20-11-15-22(31-3)16-12-20/h4-17,23,26-27H,1-3H3,(H,28,29)/t17-,23+/m0/s1.
What are the key properties of (2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-3-hydroxybutanoic acid?
(2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-3-hydroxybutanoic acid has a molecular weight of 421.49 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 175799050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).